N,N-dimethyl-2-[2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 431008
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)18(25)14-15-8-5-6-9-16(15)21-19(26)24(4)12-7-10-17-20-11-13-23(17)3/h5-6,8-9,11,13H,7,10,12,14H2,1-4H3,(H,21,26)
• InChIKey: PELVUGLYUOHJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[2-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N,N-dimethyl-2-{2-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.060086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29787847
• LogD (pH = 7.4): 0.99288803
• Log P: 1.0314401
• 摩尔折射率: 103.5598 cm^3
• 极化性: 38.61399 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7